FIRST PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CUBIC FLUOROPEROVSKITES: (ZnXF3, X = Y, Bi) (original) (raw)

Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF3 (A = Tl, B = Nb, V) Compounds: Probed by DFT

Materials

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite ABF3 (A = Tl, B = Nb, V) compounds studied by density functional theory (DFT) by means of the Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach. The ground state characteristics of these compounds, i.e., the lattice parameters a0, bulk modulus (B), and its pressure derivative B′ are investigated. The structural properties depict that the selected compounds retain a cubic crystalline structure and have stable ground state energy. Electronic-band structures and DOS (density of states) in spin-polarized cases are studied which reports the semiconducting nature of both materials. The TDOS (total density of states) and PDOS (partial density of states) studies in both spin configurations show that the maximum contributions of states to the different bands is due to the B-site (p-states) atoms as well as F (p-states) atoms. Elastic propertie...

Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation

Molecules

This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced b...

Elastic, electronic and thermodynamic properties of fluoro-perovskite KZnF3 via first-principles calculations

Applied Physics A, 2011

From the first-principles calculations with the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) approaches, the structural, elastic, electronic and thermodynamic properties of the hexagonal superconductor Palladium monotelluride (PdTe) under high pressure have been studied. The calculated results show that the compressibility along the a-axis is lower than that along the c-axis, and the elastic constants C ij , elastic moduli (shear modulus G, bulk modulus B) and the Debye temperature Θ D of the hexagonal PdTe monotonically increase with pressure. The calculations of the ductility factors (Poisson ratio ν, G/B) and anisotropy factors (A U , A G) show that the pressure can strengthen the ductility, and make the hexagonal PdTe transform to be anisotropic. According to the criteria of elastic stability, we can predict that the hexagonal PdTe will not be mechanically stable any more beyond the pressure of 18.9 GPa. From the calculated electronic properties, we find that the pressure also makes the itinerant character of electrons stronger and the total density of states at the Fermi Level decrease. Moreover, the superconductivity is also discussed from the calculated Θ D and electronic properties. Besides, based on the quasi-harmonic Debye model, the Grüneisen parameter γ, heat capacity C V and coefficient of thermal expansion α with temperature under different pressures have been investigated in detail.

Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF3 (M = Ti, V, Zr, Nb) via DFT studies

RSC Advances, 2022

In this work, the structural, electronic, magnetic and elastic properties of the xenon-based fluoroperovskites XeMF 3 (M ¼ Ti, V, Zr, Nb) have been studied using density functional theory. The structural study reveals that all the perovskites have stable structures. A half-metallic nature is observed due to the presence of a band gap in only the spin-down channel. The result indicates that the considered compounds are ferromagnetic materials with integer magnetic moments. The elastic parameters were studied to obtain their elastic properties. It is noted that all compounds have an anisotropic nature and show ductility. The optical characteristics show that these compounds are good optical absorbers at high energy. Furthermore, we suggest that these compounds could be good candidates for spintronic and optoelectronic devices.

Computational Study of Elastic, Structural, Electronic, and Optical Properties of GaMF3 (M = Be and Ge) Fluoroperovskites, Based on Density Functional Theory

Molecules

This paper explains our first-principle computational investigation regarding the structural, optical, elastic, and electrical characteristics of gallium-based GaMF3 (M = Be and Ge) perovskite-type (halide-perovskite) compounds. Our current computation is based on density functional theory (DFT) and is achieved with the help of the WIEN2k code. We used the Birch–Murnaghan equation for optimization; in both compounds, we found that both GaBeF3 and GaGeF3 compounds are structurally stable. For the computation of elastic characteristics, the IRelast package for calculating elastic constants (ECs) is utilized. These compounds are mechanically ductile, scratch-resistant, anisotropic, and mechanically stable, showing huge opposition to plastic strain. The modified Becke–Johnson (TB-mBJ) potential approximation method is used to calculate different physical characteristics and shows that GaGeF3 behaves as a metal, whereas the GaBeF3 compound is insulating in nature. The involvement of vari...

657-667 sfs Epub087 Rahman Fluoroperovskites June 30 1716.fm

2020

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 Perovskites: FP-(L)APW+lo calculations

Solid State Sciences, 2016

This study presents a theoretical prediction of the structural, mechanical, electronic and thermal properties of the zinc-based Perovskites (AgZnF 3 and KZnF 3) within the framework of Density Functional Theory (DFT) using All-electron self consistent Full Potential Augmented Plane Waves plus local orbital FP-(L)APW+lo method. To make our work comparable and reliable, several functional were used for the exchange-correlation potential. Also, this study intends to provide a basis and an improvement for updating either the values already predicted by other previous work (by using obsolete functional) or to predict them for the first time. GGA-PBE and GGA-PBEsol were used to predict the structural properties of AgZnF 3 and KZnF 3 Perovskites such as lattice parameter, bulk modulus and its pressure derivative and the cohesive energy. For these properties, the found values are in very good agreement; also those found by GGA-PBEsol are closer to other available previous and experimental results. The electronic properties of these materials are investigated and compared to provide a consolidated prediction by using the modified Becke Johnson potential TB-mBJ with other functional; the values found by this potential are closer to the available proven results and show that these materials exhibit an indirect gap from R to Γ point. The charge densities plot for [110] direction and QTAIM (Quantum Theory of Atoms in Molecules) theory indicate that ionic character is predominate for (K, Ag, Zn)-F bonds. Finally, the effect of temperature and pressure on the unit cell volume, the heat capacity C V and entropy were studied using the quasi-harmonic Debye model.

THEORETICAL INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF THE MAGNESIUM-BASED FLUOROPEROVSKITE COMPOUNDS XMgF3 (X= Ga, Al, In)

2020

Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AlMgF3, was mechanically unstable. The electronic band structure of AlMgF3 and InMgF3 was of a semiconductor with an indirect (M – X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X–X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The u...

DFT Based First-Principle Study of the Structural, Elastic, Electronic and Optical Properties of Beryllium-Based Fluoroperovskites BeMF3 (M = Ti and V)

2021

A presented theoretical comprehensive study predicts and examine the outcomes of Structural, elastic, electronic and optical properties of Beryllium-Based Flouoroperovskites BeMF3 (M = Ti and V) compounds which is performed based on DFT (Density Functional Theory). The theoretical computation is done through the simulation package of WIEN2K, in which the implemented method of Full-Potential Linearized Augmented Plane Wave (FPLAPW) is used. For the treatment of exchange correlation potential, the Generalized Gradient Approximation (GGA) is used for structural and elastic properties while the Modified Becke– Johnson (mBJ) exchange potential is used for the better understanding of elctronic and optical properties. Structural optimization is done with Birch–Murnaghan equation of state, for the outcomes of fundamental optimized lattice parameters. The optimized 4.0833 Å and 4.0112 Å lattice constants are founded for the BeTiF3 and BeVF3 respectively and we found that both these compounds...